(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-[3-(hydroxymethyl)phenyl]propanoic acid

• ChemBase ID: 297942
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(c1)CO
• Canonical SMILES: OCc1cccc(c1)[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-12(8-13(18)19)11-6-4-5-10(7-11)9-17/h4-7,12,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
• InChIKey: FESMUKUXIWTUNC-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-[3-(hydroxymethyl)phenyl]propanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid
• Synonyms: (R)-3-(Boc-amino)-3-(3-methoxyphenyl)propionic acid; (R)-3-(Boc-氨)-3-(3-甲氧苯基)丙酸

Database IDs

• MDL Number: MFCD03427937
• PubChem SID: 180683473
• PubChem CID: 73995290

CALCULATED PROPERTIES

• Acid pKa: 4.357662
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4277477
• LogD (pH = 7.4): -1.3217484
• Log P: 1.5985249
• Molar Refractivity: 76.6745 cm^3
• Polarizability: 29.978153 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%